1-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(2-fluoro-6-methoxyphenyl)methyl]guanidine

C16H22FN5O — CID 67386746

IUPAC1-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(2-fluoro-6-methoxyphenyl)methyl]guanidine
SMILESCOc1cccc(F)c1C/N=C(\N)Nc1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C16H22FN5O/c1-16(2,3)13-8-14(22-21-13)20-15(18)19-9-10-11(17)6-5-7-12(10)23-4/h5-8H,9H2,1-4H3,(H4,18,19,20,21,22)
InChIKeyMAXUETQXLHQAIX-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.78
Rot. Bonds4

About 1-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(2-fluoro-6-methoxyphenyl)methyl]guanidine

1-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(2-fluoro-6-methoxyphenyl)methyl]guanidine (PubChem CID 67386746) has the molecular formula C16H22FN5O and a molecular weight of 319.38 g/mol. Its IUPAC name is 1-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(2-fluoro-6-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(2-fluoro-6-methoxyphenyl)methyl]guanidine
PubChem CID67386746
Molecular FormulaC16H22FN5O
Molecular Weight319.38 g/mol
Exact Mass319.18
IUPAC Name1-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(2-fluoro-6-methoxyphenyl)methyl]guanidine
SMILESCOc1cccc(F)c1C/N=C(\N)Nc1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C16H22FN5O/c1-16(2,3)13-8-14(22-21-13)20-15(18)19-9-10-11(17)6-5-7-12(10)23-4/h5-8H,9H2,1-4H3,(H4,18,19,20,21,22)
InChIKeyMAXUETQXLHQAIX-UHFFFAOYSA-N
XLogP2.78
TPSA88.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(2-fluoro-6-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(2-fluoro-6-methoxyphenyl)methyl]guanidine (CID 67386746) is 1-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(2-fluoro-6-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(2-fluoro-6-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(2-fluoro-6-methoxyphenyl)methyl]guanidine is COc1cccc(F)c1C/N=C(\N)Nc1cc(C(C)(C)C)[nH]n1.
What is the InChIKey of 1-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(2-fluoro-6-methoxyphenyl)methyl]guanidine?
The InChIKey is MAXUETQXLHQAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O/c1-16(2,3)13-8-14(22-21-13)20-15(18)19-9-10-11(17)6-5-7-12(10)23-4/h5-8H,9H2,1-4H3,(H4,18,19,20,21,22).
What are the key properties of 1-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(2-fluoro-6-methoxyphenyl)methyl]guanidine?
1-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(2-fluoro-6-methoxyphenyl)methyl]guanidine has a molecular weight of 319.38 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1H-pyrazol-3-yl)-2-[(2-fluoro-6-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 67386746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).